@MOLECULE FDBD00432 169 174 0 0 0 SMALL USER_CHARGES @ATOM 1 S -8.8724 12.7701 -0.1398 S.3 1 UNK -0.0512 2 S1 14.4021 28.0008 0.1048 S.3 1 UNK -0.0512 3 O 5.5633 14.5577 -2.0455 O.3 1 UNK -0.4914 4 O1 27.2754 0.7736 2.1546 O.3 1 UNK -0.4914 5 O2 7.4578 16.0818 -0.6973 O.3 1 UNK -0.4914 6 O3 28.2278 3.1908 1.1855 O.3 1 UNK -0.4914 7 O4 12.1693 8.0390 0.4196 O.3 1 UNK -0.4645 8 O5 18.0440 3.9138 -0.5961 O.3 1 UNK -0.4645 9 O6 10.0826 7.3228 -0.0774 O.2 1 UNK -0.2506 10 O7 18.6227 2.0494 0.5469 O.2 1 UNK -0.2506 11 O8 2.0084 12.5493 0.6172 O.3 1 UNK -0.4914 12 O9 25.3940 -4.1218 1.6313 O.3 1 UNK -0.4914 13 O10 0.3185 10.5111 -0.2191 O.3 1 UNK -0.4915 14 O11 27.0698 -4.2322 -0.6217 O.3 1 UNK -0.4915 15 O12 -8.6560 13.3455 1.1840 O.co2 1 UNK -0.7202 16 O13 14.6652 28.5618 -1.2164 O.co2 1 UNK -0.7202 17 O14 -7.7231 13.0454 -0.9799 O.2 1 UNK -0.1803 18 O15 -10.0565 13.3588 -0.7347 O.2 1 UNK -0.1803 19 O16 15.4126 28.4638 1.0360 O.2 1 UNK -0.1803 20 O17 13.0940 28.4300 0.5601 O.2 1 UNK -0.1803 21 N 7.9685 9.9379 1.1628 N.4 1 UNK 0.2474 22 N1 22.3922 1.9487 -1.4754 N.4 1 UNK 0.2474 23 C 6.7181 10.5716 0.7014 C.3 1 UNK 0.0110 24 C1 23.4177 0.9892 -1.0067 C.3 1 UNK 0.0110 25 C2 8.4676 10.7066 2.3187 C.3 1 UNK -0.0256 26 C3 22.8504 3.3542 -1.5461 C.3 1 UNK -0.0256 27 C4 8.9450 9.8719 0.0579 C.3 1 UNK -0.0195 28 C5 21.1842 1.9033 -0.6275 C.3 1 UNK -0.0195 29 C6 6.9635 12.0235 0.2798 C.ar 1 UNK 0.0076 30 C7 24.6725 1.5766 -0.3584 C.ar 1 UNK 0.0076 31 C8 8.8873 12.1467 1.9498 C.3 1 UNK 0.0133 32 C9 24.3411 3.5163 -1.9065 C.3 1 UNK 0.0133 33 C10 7.6877 8.5718 1.6309 C.3 1 UNK -0.0407 34 C11 22.0312 1.5166 -2.8344 C.3 1 UNK -0.0407 35 C12 5.9991 9.7642 -0.4038 C.3 1 UNK 0.0201 36 C13 22.9037 -0.3248 -0.3744 C.3 1 UNK 0.0201 37 C14 7.9614 12.7740 0.9087 C.ar 1 UNK -0.0302 38 C15 25.1434 2.8023 -0.8283 C.ar 1 UNK -0.0302 39 C16 10.3862 9.6097 0.5435 C.3 1 UNK 0.0850 40 C17 20.0786 2.8300 -1.1803 C.3 1 UNK 0.0850 41 C18 6.1990 12.6155 -0.7291 C.ar 1 UNK -0.0075 42 C19 25.3584 0.9243 0.6690 C.ar 1 UNK -0.0075 43 C20 4.4832 9.9467 -0.3196 C.ar 1 UNK -0.0380 44 C21 23.9780 -1.4058 -0.4574 C.ar 1 UNK -0.0380 45 C22 8.1221 14.1234 0.5829 C.ar 1 UNK -0.0125 46 C23 26.3192 3.3508 -0.3119 C.ar 1 UNK -0.0125 47 C24 6.3543 13.9655 -1.0578 C.ar 1 UNK 0.1620 48 C25 26.5537 1.4512 1.1696 C.ar 1 UNK 0.1620 49 C26 7.3150 14.7282 -0.3872 C.ar 1 UNK 0.1618 50 C27 27.0351 2.6699 0.6788 C.ar 1 UNK 0.1618 51 C28 10.8522 8.2083 0.2645 C.2 1 UNK 0.3122 52 C29 18.8468 2.8808 -0.3209 C.2 1 UNK 0.3122 53 C30 3.9336 11.1375 0.1611 C.ar 1 UNK -0.0129 54 C31 24.1910 -2.2684 0.6210 C.ar 1 UNK -0.0129 55 C32 3.6314 8.9187 -0.7304 C.ar 1 UNK -0.0547 56 C33 24.7581 -1.5305 -1.6089 C.ar 1 UNK -0.0547 57 C34 2.5504 11.3382 0.1805 C.ar 1 UNK 0.1617 58 C35 25.2003 -3.2362 0.5687 C.ar 1 UNK 0.1617 59 C36 2.2469 9.1032 -0.6892 C.ar 1 UNK -0.0160 60 C37 25.7849 -2.4758 -1.6538 C.ar 1 UNK -0.0160 61 C38 1.7005 10.3127 -0.2442 C.ar 1 UNK 0.1615 62 C39 26.0205 -3.3160 -0.5628 C.ar 1 UNK 0.1615 63 C40 12.5946 6.6970 0.1465 C.3 1 UNK 0.0925 64 C41 16.8672 3.9375 0.2223 C.3 1 UNK 0.0925 65 C42 14.1342 6.6799 0.1793 C.3 1 UNK -0.0184 66 C43 16.2112 5.3200 0.0517 C.3 1 UNK -0.0184 67 C44 4.5694 13.7026 -2.6276 C.3 1 UNK 0.0790 68 C45 26.8049 -0.5480 2.4514 C.3 1 UNK 0.0790 69 C46 14.6806 5.2401 0.2006 C.3 1 UNK -0.0469 70 C47 8.3855 16.8006 0.1254 C.3 1 UNK 0.0790 71 C48 28.6692 4.4088 0.5719 C.3 1 UNK 0.0790 72 C49 2.9658 13.5811 0.8911 C.3 1 UNK 0.0790 73 C50 24.4389 -4.0112 2.6942 C.3 1 UNK 0.0790 74 C51 -0.4617 9.4153 -0.7133 C.3 1 UNK 0.0790 75 C52 27.9327 -4.1625 0.5196 C.3 1 UNK 0.0790 76 C53 -9.0911 11.0212 0.0129 C.ar 1 UNK 0.0766 77 C54 14.4480 26.2349 0.0085 C.ar 1 UNK 0.0766 78 C55 -7.9809 10.1731 -0.0196 C.ar 1 UNK -0.0378 79 C56 15.6594 25.5578 0.1731 C.ar 1 UNK -0.0378 80 C57 -10.3688 10.4917 0.2104 C.ar 1 UNK -0.0378 81 C58 13.2816 25.5204 -0.2761 C.ar 1 UNK -0.0378 82 C59 -8.1506 8.7942 0.1268 C.ar 1 UNK -0.0600 83 C60 15.7007 24.1651 0.0715 C.ar 1 UNK -0.0600 84 C61 -10.5388 9.1125 0.3566 C.ar 1 UNK -0.0600 85 C62 13.3226 24.1273 -0.3774 C.ar 1 UNK -0.0600 86 C63 -9.4299 8.2637 0.3136 C.ar 1 UNK -0.0616 87 C64 14.5319 23.4497 -0.2024 C.ar 1 UNK -0.0616 88 H 6.0493 10.5762 1.5366 H 1 UNK 0.0908 89 H1 23.7926 0.6556 -1.9517 H 1 UNK 0.0908 90 H2 9.3163 10.1978 2.7258 H 1 UNK 0.0818 91 H3 7.6675 10.7775 3.0256 H 1 UNK 0.0818 92 H4 22.6845 3.8095 -0.5921 H 1 UNK 0.0818 93 H5 22.2921 3.8203 -2.3310 H 1 UNK 0.0818 94 H6 8.9267 10.8026 -0.4697 H 1 UNK 0.0820 95 H7 8.6640 9.0521 -0.5698 H 1 UNK 0.0820 96 H8 21.4406 2.2179 0.3625 H 1 UNK 0.0820 97 H9 20.8129 0.8998 -0.6201 H 1 UNK 0.0820 98 H10 9.8821 12.1247 1.5563 H 1 UNK 0.0365 99 H11 8.8303 12.7410 2.8378 H 1 UNK 0.0365 100 H12 24.6018 4.5538 -1.9313 H 1 UNK 0.0365 101 H13 24.5466 3.1014 -2.8711 H 1 UNK 0.0365 102 H14 6.9802 8.6079 2.4328 H 1 UNK 0.0778 103 H15 8.5942 8.1194 1.9752 H 1 UNK 0.0778 104 H16 7.2846 7.9945 0.8252 H 1 UNK 0.0778 105 H17 22.8988 1.5449 -3.4599 H 1 UNK 0.0778 106 H18 21.2843 2.1724 -3.2306 H 1 UNK 0.0778 107 H19 21.6479 0.5182 -2.8012 H 1 UNK 0.0778 108 H20 6.2334 8.7267 -0.2874 H 1 UNK 0.0372 109 H21 6.3323 10.1198 -1.3564 H 1 UNK 0.0372 110 H22 22.0314 -0.6524 -0.9003 H 1 UNK 0.0372 111 H23 22.6657 -0.1476 0.6536 H 1 UNK 0.0372 112 H24 10.4267 9.7790 1.5992 H 1 UNK 0.0431 113 H25 11.0311 10.2748 0.0081 H 1 UNK 0.0431 114 H26 19.7985 2.4794 -2.1517 H 1 UNK 0.0431 115 H27 20.4838 3.8200 -1.2045 H 1 UNK 0.0431 116 H28 5.5072 12.0458 -1.2409 H 1 UNK 0.0660 117 H29 24.9807 0.0477 1.0614 H 1 UNK 0.0660 118 H30 8.8452 14.6810 1.0638 H 1 UNK 0.0658 119 H31 26.6606 4.2598 -0.6615 H 1 UNK 0.0658 120 H32 4.5592 11.8815 0.5077 H 1 UNK 0.0658 121 H33 23.5992 -2.1911 1.4629 H 1 UNK 0.0658 122 H34 4.0239 8.0244 -1.0638 H 1 UNK 0.0621 123 H35 24.5762 -0.9254 -2.4249 H 1 UNK 0.0621 124 H36 1.6208 8.3399 -0.9899 H 1 UNK 0.0655 125 H37 26.3733 -2.5542 -2.4980 H 1 UNK 0.0655 126 H38 12.2470 6.3935 -0.8189 H 1 UNK 0.0697 127 H39 12.1960 6.0214 0.8742 H 1 UNK 0.0697 128 H40 17.1322 3.7831 1.2474 H 1 UNK 0.0697 129 H41 16.1906 3.1613 -0.0687 H 1 UNK 0.0697 130 H42 14.4693 7.1923 1.0568 H 1 UNK 0.0298 131 H43 14.4949 7.1636 -0.7043 H 1 UNK 0.0298 132 H44 16.4467 5.6991 -0.9208 H 1 UNK 0.0298 133 H45 16.5896 5.9678 0.8147 H 1 UNK 0.0298 134 H46 4.0204 14.2463 -3.3678 H 1 UNK 0.0660 135 H47 3.9001 13.3631 -1.8650 H 1 UNK 0.0660 136 H48 5.0464 12.8607 -3.0842 H 1 UNK 0.0660 137 H49 27.4182 -0.9823 3.2131 H 1 UNK 0.0660 138 H50 26.8528 -1.1504 1.5684 H 1 UNK 0.0660 139 H51 25.7926 -0.4976 2.7942 H 1 UNK 0.0660 140 H52 14.2640 4.6798 -0.6102 H 1 UNK 0.0267 141 H53 14.4173 4.7520 1.1157 H 1 UNK 0.0267 142 H54 8.4238 17.8226 -0.1893 H 1 UNK 0.0660 143 H55 9.3574 16.3625 0.0336 H 1 UNK 0.0660 144 H56 8.0679 16.7534 1.1461 H 1 UNK 0.0660 145 H57 29.5849 4.7255 1.0260 H 1 UNK 0.0660 146 H58 27.9246 5.1656 0.7052 H 1 UNK 0.0660 147 H59 28.8276 4.2445 -0.4735 H 1 UNK 0.0660 148 H60 2.4558 14.4634 1.2172 H 1 UNK 0.0660 149 H61 3.5207 13.7978 0.0023 H 1 UNK 0.0660 150 H62 3.6352 13.2520 1.6582 H 1 UNK 0.0660 151 H63 24.6693 -4.7258 3.4565 H 1 UNK 0.0660 152 H64 23.4573 -4.2005 2.3128 H 1 UNK 0.0660 153 H65 24.4771 -3.0247 3.1068 H 1 UNK 0.0660 154 H66 -1.5012 9.6619 -0.6534 H 1 UNK 0.0660 155 H67 -0.2672 8.5442 -0.1231 H 1 UNK 0.0660 156 H68 -0.1992 9.2216 -1.7324 H 1 UNK 0.0660 157 H69 28.7156 -4.8850 0.4195 H 1 UNK 0.0660 158 H70 27.3693 -4.3677 1.4058 H 1 UNK 0.0660 159 H71 28.3578 -3.1828 0.5860 H 1 UNK 0.0660 160 H72 -7.0356 10.5655 -0.1518 H 1 UNK 0.0636 161 H73 16.5235 26.0866 0.3697 H 1 UNK 0.0636 162 H74 -11.1872 11.1193 0.2483 H 1 UNK 0.0636 163 H75 12.3897 26.0215 -0.4115 H 1 UNK 0.0636 164 H76 -7.3313 8.1674 0.0970 H 1 UNK 0.0618 165 H77 16.5942 23.6647 0.1987 H 1 UNK 0.0618 166 H78 -11.4833 8.7209 0.4963 H 1 UNK 0.0618 167 H79 12.4598 23.5991 -0.5814 H 1 UNK 0.0618 168 H80 -9.5555 7.2449 0.4198 H 1 UNK 0.0618 169 H81 14.5620 22.4207 -0.2754 H 1 UNK 0.0618 @BOND 1 1 15 1 2 1 17 2 3 1 18 2 4 1 76 1 5 2 16 1 6 2 19 2 7 2 20 2 8 2 77 1 9 47 3 1 10 3 67 1 11 48 4 1 12 4 68 1 13 49 5 1 14 5 70 1 15 50 6 1 16 6 71 1 17 7 51 1 18 63 7 1 19 8 52 1 20 64 8 1 21 51 9 2 22 52 10 2 23 57 11 1 24 11 72 1 25 58 12 1 26 12 73 1 27 61 13 1 28 13 74 1 29 62 14 1 30 14 75 1 31 21 23 1 32 21 25 1 33 27 21 1 34 21 33 1 35 22 24 1 36 22 26 1 37 28 22 1 38 22 34 1 39 23 29 1 40 23 35 1 41 24 30 1 42 24 36 1 43 25 31 1 44 26 32 1 45 39 27 1 46 40 28 1 47 29 37 ar 48 29 41 ar 49 30 38 ar 50 30 42 ar 51 31 37 1 52 32 38 1 53 35 43 1 54 36 44 1 55 37 45 ar 56 38 46 ar 57 51 39 1 58 52 40 1 59 41 47 ar 60 42 48 ar 61 43 53 ar 62 43 55 ar 63 44 54 ar 64 44 56 ar 65 45 49 ar 66 46 50 ar 67 47 49 ar 68 48 50 ar 69 53 57 ar 70 54 58 ar 71 55 59 ar 72 56 60 ar 73 57 61 ar 74 58 62 ar 75 59 61 ar 76 60 62 ar 77 65 63 1 78 66 64 1 79 69 65 1 80 66 69 1 81 76 78 ar 82 76 80 ar 83 77 79 ar 84 77 81 ar 85 78 82 ar 86 79 83 ar 87 80 84 ar 88 81 85 ar 89 82 86 ar 90 83 87 ar 91 84 86 ar 92 85 87 ar 93 23 88 1 94 24 89 1 95 25 90 1 96 25 91 1 97 26 92 1 98 26 93 1 99 27 94 1 100 27 95 1 101 28 96 1 102 28 97 1 103 31 98 1 104 31 99 1 105 32 100 1 106 32 101 1 107 33 102 1 108 33 103 1 109 33 104 1 110 34 105 1 111 34 106 1 112 34 107 1 113 35 108 1 114 35 109 1 115 36 110 1 116 36 111 1 117 39 112 1 118 39 113 1 119 40 114 1 120 40 115 1 121 41 116 1 122 42 117 1 123 45 118 1 124 46 119 1 125 53 120 1 126 54 121 1 127 55 122 1 128 56 123 1 129 59 124 1 130 60 125 1 131 63 126 1 132 63 127 1 133 64 128 1 134 64 129 1 135 65 130 1 136 65 131 1 137 66 132 1 138 66 133 1 139 67 134 1 140 67 135 1 141 67 136 1 142 68 137 1 143 68 138 1 144 68 139 1 145 69 140 1 146 69 141 1 147 70 142 1 148 70 143 1 149 70 144 1 150 71 145 1 151 71 146 1 152 71 147 1 153 72 148 1 154 72 149 1 155 72 150 1 156 73 151 1 157 73 152 1 158 73 153 1 159 74 154 1 160 74 155 1 161 74 156 1 162 75 157 1 163 75 158 1 164 75 159 1 165 78 160 1 166 79 161 1 167 80 162 1 168 81 163 1 169 82 164 1 170 83 165 1 171 84 166 1 172 85 167 1 173 86 168 1 174 87 169 1